17-(7-Hydroxy-6-methylhept-3-en-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
| Internal ID | c6f6d39a-40cf-48a3-9338-5da276d51950 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 17-(7-hydroxy-6-methylhept-3-en-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol |
| SMILES (Canonical) | CC(CC=CC(C)C1C(C(C2C1(CCC3C2(CC(C4=CC(CCC34C)OC5C(C(C(CO5)O)O)O)O)O)C)O)O)CO |
| SMILES (Isomeric) | CC(CC=CC(C)C1C(C(C2C1(CCC3C2(CC(C4=CC(CCC34C)OC5C(C(C(CO5)O)O)O)O)O)C)O)O)CO |
| InChI | InChI=1S/C32H52O10/c1-16(14-33)6-5-7-17(2)23-25(37)26(38)28-31(23,4)11-9-22-30(3)10-8-18(12-19(30)20(34)13-32(22,28)40)42-29-27(39)24(36)21(35)15-41-29/h5,7,12,16-18,20-29,33-40H,6,8-11,13-15H2,1-4H3 |
| InChI Key | LSMDNIGJBDGKTK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O10 |
| Molecular Weight | 596.70 g/mol |
| Exact Mass | 596.35604785 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of 17-(7-Hydroxy-6-methylhept-3-en-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/b94b83a0-85e5-11ee-b2f6-3b91b10b97db.jpg "2D Structure of 17-(7-Hydroxy-6-methylhept-3-en-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.37% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.08% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.49% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.20% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.38% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.97% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.01% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.63% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.55% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.21% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.11% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.14% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.02% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.16% | 100.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.82% | 89.44% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.77% | 89.67% |
| CHEMBL5028 | O14672 | ADAM10 | 80.45% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Anthotroche myoporoides |
| Brugmansia suaveolens |
| Bruguiera sexangula |
| Datura discolor |
| Datura innoxia |
| Physalis peruviana |
| Solandra guttata |
| PubChem | 73838141 |
| LOTUS | LTS0199111 |
| wikiData | Q105161753 |